(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid

C19H23FN4O3 — CID 56738241

IUPAC(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(CCn1cccn1)C(=O)[C@H]1C[C@@H](C(=O)O)N(C)[C@H]1c1ccccc1F
InChIInChI=1S/C19H23FN4O3/c1-22(10-11-24-9-5-8-21-24)18(25)14-12-16(19(26)27)23(2)17(14)13-6-3-4-7-15(13)20/h3-9,14,16-17H,10-12H2,1-2H3,(H,26,27)/t14-,16-,17-/m0/s1
InChIKeySZGWWCUTSSEQCZ-XIRDDKMYSA-N
MW374.42 g/mol
LogP1.63
Rot. Bonds6

About (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 56738241) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID56738241
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(CCn1cccn1)C(=O)[C@H]1C[C@@H](C(=O)O)N(C)[C@H]1c1ccccc1F
InChIInChI=1S/C19H23FN4O3/c1-22(10-11-24-9-5-8-21-24)18(25)14-12-16(19(26)27)23(2)17(14)13-6-3-4-7-15(13)20/h3-9,14,16-17H,10-12H2,1-2H3,(H,26,27)/t14-,16-,17-/m0/s1
InChIKeySZGWWCUTSSEQCZ-XIRDDKMYSA-N
XLogP1.63
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 56738241) is (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid is CN(CCn1cccn1)C(=O)[C@H]1C[C@@H](C(=O)O)N(C)[C@H]1c1ccccc1F.
What is the InChIKey of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SZGWWCUTSSEQCZ-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-22(10-11-24-9-5-8-21-24)18(25)14-12-16(19(26)27)23(2)17(14)13-6-3-4-7-15(13)20/h3-9,14,16-17H,10-12H2,1-2H3,(H,26,27)/t14-,16-,17-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 374.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl(2-pyrazol-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56738241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).